Improper ferroelectricity and multiferroism in 2HBaMnO${}_3$

Abstract

Using first-principles calculations, we study theoretically the stable 2H hexagonal structure of BaMnO3. We show that from the stable high temperature P63/mmc structure, the compound should exhibit an improper ferroelectric structural phase transition to a P63cm ground state. Combined with its antiferromagnetic properties, 2H-BaMnO3 is therefore expected to be multiferroic at low temperature. The phase transition mechanism in BaMnO3 appears similar to what was reported in YMnO3 in spite of totally different atomic arrangement, cation sizes and Mn valence state.

References in corpus (5)

• Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
• Engineering multiferroism in CaMnO${}_3$
• Non-$d^0$ Mn-driven ferroelectricity in antiferromagnetic BaMnO${}_3$
• Incipient ferroelectricity in 2.3% tensile-strained CaMnO3 films
• Electrical properties of improper ferroelectrics from first principles

Cited by in corpus (8)

• Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology
• Electric field control of Jahn-Teller distortions in bulk perovskites
• First-principles re-investigation of bulk WO3
• Unconventional order-disorder phase transition in improper ferroelectric hexagonal manganites
• Structural, magnetic, dielectric and mechanical properties of (Ba,Sr)MnO${}_3$ ceramics
• Magnetic proximity effect at the interface of two-dimensional materials and magnetic oxide insulators
• Novel magneto-electric multiferroics from first-principles
• Unusual ferroelectric and magnetic phases in multiferroic 2H-BaMnO${}_3$ ceramics